CID 5273248

3-[(5-chloro-8-hydroxy-1,4-dioxo-2-naphthyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C13H9ClO5S
SMILES
C1=CC(=C2C(=O)C=C(C(=O)C2=C1O)SCCC(=O)O)Cl
InChI
InChI=1S/C13H9ClO5S/c14-6-1-2-7(15)12-11(6)8(16)5-9(13(12)19)20-4-3-10(17)18/h1-2,5,15H,3-4H2,(H,17,18)
InChIKey
FVQHPLWXVQVRDB-UHFFFAOYSA-N
Compound name
3-(5-chloro-8-hydroxy-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.98593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.99321 160.1
[M+Na]+ 334.97515 170.2
[M-H]- 310.97865 162.8
[M+NH4]+ 330.01975 176.4
[M+K]+ 350.94909 164.5
[M+H-H2O]+ 294.98319 156.2
[M+HCOO]- 356.98413 169.6
[M+CH3COO]- 370.99978 198.7
[M+Na-2H]- 332.96060 160.9
[M]+ 311.98538 166.1
[M]- 311.98648 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.